# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/181c3083-609a-4633-810b-a51955e041b7/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CaAl12Si4O27 / P-3 (147) / materials id 560993](https://mdr.nims.go.jp/datasets/d9daa197-1323-44d7-8e3b-0b5045f95ae6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   1</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ca Al Si O   1.0     7.2561031700000003    0.0000000000000000    0.0000000000000000    -3.6280515900000001    6.2839696800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6143677600000004 Ca Al Si O   1  12   4  27Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9500942900000000  0.2064518200000000  0.6467701100000001   0.4531726600000000  0.0861605000000000  0.1348413100000000   0.2064518200000000  0.2563575300000000  0.3532298900000000   0.3670121600000000  0.4531726600000000  0.8651586900000000   0.5468273400000000  0.9138395000000000  0.8651586900000000   0.7436424699999999  0.9500942900000000  0.3532298900000000   0.0861605000000000  0.6329878400000000  0.8651586900000000   0.9138395000000000  0.3670121600000000  0.1348413100000000   0.2563575300000000  0.0499057100000000  0.6467701100000001   0.6329878400000000  0.5468273400000000  0.1348413100000000   0.7935481799999999  0.7436424699999999  0.6467701100000001   0.0499057100000000  0.7935481799999999  0.3532298900000000   0.6666666700000000  0.3333333300000000  0.4474426000000000   0.3333333300000000  0.6666666700000000  0.5525574000000000   0.3333333300000000  0.6666666700000000  0.1415157200000000   0.6666666700000000  0.3333333300000000  0.8584842800000000   0.4566654000000000  0.3016331400000000  0.9992926300000000   0.3016331400000000  0.8449677400000000  0.0007073700000000   0.6116376600000000  0.5081869400000000  0.7610412500000000   0.8449677400000000  0.5433346000000000  0.9992926300000000   0.5803987200000000  0.7446098900000000  0.5077443699999999   0.1034507200000000  0.6116376600000000  0.2389587500000000   0.1642111700000000  0.4196012800000000  0.5077443699999999   0.2553901100000000  0.8357888300000000  0.5077443699999999   0.8357888300000000  0.5803987200000000  0.4922556300000000   0.4196012800000000  0.2553901100000000  0.4922556300000000   0.2242244800000000  0.0447770300000000  0.2404683400000000   0.7446098900000000  0.1642111700000000  0.4922556300000000   0.9552229700000000  0.1794474500000000  0.2404683400000000   0.8205525499999999  0.7757755200000001  0.2404683400000000   0.1794474500000000  0.2242244800000000  0.7595316599999999   0.4918130600000000  0.1034507200000000  0.7610412500000000   0.5433346000000000  0.6983668599999999  0.0007073700000000   0.7757755200000001  0.9552229700000000  0.7595316599999999   0.6983668599999999  0.1550322600000000  0.9992926300000000   0.5081869400000000  0.8965492800000000  0.2389587500000000   0.3883623400000000  0.4918130600000000  0.2389587500000000   0.8965492800000000  0.3883623400000000  0.7610412500000000   0.3333333300000000  0.6666666700000000  0.7506798400000000   0.6666666700000000  0.3333333300000000  0.2493201600000000   0.1550322600000000  0.4566654000000000  0.0007073700000000   0.0447770300000000  0.8205525499999999  0.7595316599999999   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000